1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one

C13H22N2O — CID 114409316

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one
SMILESCC1=CCN(C(=O)CCC2CCNC2)CC1
InChIInChI=1S/C13H22N2O/c1-11-5-8-15(9-6-11)13(16)3-2-12-4-7-14-10-12/h5,12,14H,2-4,6-10H2,1H3
InChIKeyQJCBYOUAXLBNCB-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds3

About 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one

1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one (PubChem CID 114409316) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one
PubChem CID114409316
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one
SMILESCC1=CCN(C(=O)CCC2CCNC2)CC1
InChIInChI=1S/C13H22N2O/c1-11-5-8-15(9-6-11)13(16)3-2-12-4-7-14-10-12/h5,12,14H,2-4,6-10H2,1H3
InChIKeyQJCBYOUAXLBNCB-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
CID 114460026
4-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409348
1-(3-ethylpyrrolidin-1-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 115774867
1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
CID 106313674
3-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409499
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
CID 57445005
3-pyrrolidin-3-ylpropanoic acid
CID 12825648
2-piperidin-4-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489853
3-piperidin-4-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103876554
1-[3-(dimethylamino)pyrrolidin-1-yl]-3-piperidin-3-ylpropan-1-one
CID 63167273
1-(3-hydroxy-3-methylazetidin-1-yl)-3-piperidin-3-ylpropan-1-one
CID 107219335
3-[(3R)-pyrrolidin-3-yl]propanamide
CID 174976551

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one (CID 114409316) is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one is CC1=CCN(C(=O)CCC2CCNC2)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one?
The InChIKey is QJCBYOUAXLBNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-8-15(9-6-11)13(16)3-2-12-4-7-14-10-12/h5,12,14H,2-4,6-10H2,1H3.
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one?
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 114409316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).